MMsINC Database Search


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MMsINC code: MMs02119662

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O=C(C)c1ccc(N2CCC(CC2)C(=O)N(CC)CC)cc1

InChI:

InChI=1/C18H26N2O2/c1-4-19(5-2)18(22)16-10-12-20(13-11-16)17-8-6-15(7-9-17)14(3)21/h6-9,16H,4-5,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.009 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -2.65442	SlogP: 2.974	Reactive groups: 0

Topological Properties
Globularity: 0.0513407	Sterimol/B1: 2.39977	Sterimol/B2: 3.25152	Sterimol/B3: 3.71121
Sterimol/B4: 5.94163	Sterimol/L: 18.0901

Surface and Volume Properties
Accessible surface: 565.889	Positive charged surface: 380.693	Negative charged surface: 185.197	Volume: 314.75
Hydrophobic surface: 448.412	Hydrophilic surface: 117.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.